CID 90658462

Chebi:137022

Structural Information

Molecular Formula
C7H15NO3S
SMILES
CSCCCC[C@@H](C(=O)O)NO
InChI
InChI=1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKey
UCJWADAPVIQJLU-LURJTMIESA-N
Compound name
(2S)-2-(hydroxyamino)-6-methylsulfanylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.07727 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.084546 143.0
[M+Na]+ 216.066488 147.4
[M-H]- 192.069994 140.1
[M+NH4]+ 211.111093 160.9
[M+K]+ 232.040428 145.4
[M+H-H2O]+ 176.074530 137.4
[M+HCOO]- 238.075471 157.6
[M+CH3COO]- 252.091121 180.5
[M+Na-2H]- 214.051936 143.1
[M]+ 193.07672142 144.3
[M]- 193.07781858 144.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.